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October 15, 2025Journal of Applied Pharmaceutical ScienceOpen Access

Quinazolinone derivatives as selective COX-2 inhibitors: In silico analysis using molecular docking, dynamics, and ADMET

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Authors

TOTendy OktriawanTRTri Joko RaharjoMMMuhammad Idham Darussalam Mardjan

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Overview

In silico assessment reveals that quinazolinone derivatives improve binding affinity to COX-2, suggesting therapeutic potential.

Key Points

  • Benzylated quinazolinone derivatives demonstrated stronger binding energy at the COX-2 active site.
  • Molecular docking showed significant binding affinities for methoxy and trifluoromethyl substituents in specific compounds.
  • Molecular dynamics simulations confirmed compound stability over a 100 ns duration.
  • ADMET predictions indicated favorable pharmacokinetic profiles for the active benzylated quinazolinones.

Cite This Study

Oktriawan et al. (2025) studied this question.

synapsesocial.com/papers/68efa18f9d05deea71d13f59https://doi.org/10.7324/japs.2026.235134
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